title: Theoretical study of reaction of ketene with water in the gas phase: formation of acetic acid?
abstract: Production of acetic acid via gas-phase hydration of ketene by water (uncatalyzed and in the presence of an additional water molecule) was theoretically characterized using high-level coupled-cluster methods, followed by a two-dimensional master equation analysis to compute thermal reaction rate constants. The results show that the formation of acetic acid quite likely occurs in high-temperature combustion of biomass, but that the rate of formation should be negligible under ambient atmospheric conditions.
authors.affiliation: Department of Chemistry & Biochemistry, The University of Texas at Austin , Austin, Texas 78712-0165, United States.
authors.forename: Thanh Lam
authors.initials: TL
authors.lastname: Nguyen
authors.forename: Bert C
authors.initials: BC
authors.lastname: Xue
authors.forename: G Barney
authors.initials: GB
authors.lastname: Ellison
authors.forename: John F
authors.initials: JF
authors.lastname: Stanton
mesh_terms: D019342:Acetic Acid / Q000138:chemical synthesis* / Q000737:chemistry; D005030:Ethylenes / Q000737:chemistry*; D005740:Gases / Q000737:chemistry*; D007659:Ketones / Q000737:chemistry*; D007700:Kinetics; D008968:Molecular Conformation; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D005030:Ethylenes; D005740:Gases; D007659:Ketones; D014867:Water; C008223:ketene; D019342:Acetic Acid